N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide

C30H27F3N4O4S — CID 22978571

IUPACN-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2-c2ccccc2CNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H27F3N4O4S/c31-30(32,33)22-11-13-23(14-12-22)37-29(39)36-19-21-5-1-2-6-25(21)26-7-3-4-8-27(26)28(38)35-18-17-20-9-15-24(16-10-20)42(34,40)41/h1-16H,17-19H2,(H,35,38)(H2,34,40,41)(H2,36,37,39)
InChIKeyWXOGJUQTCJDTOF-UHFFFAOYSA-N
MW596.63 g/mol
LogP5.31
Rot. Bonds9

About N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide

N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide (PubChem CID 22978571) has the molecular formula C30H27F3N4O4S and a molecular weight of 596.63 g/mol. Its IUPAC name is N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide
PubChem CID22978571
Molecular FormulaC30H27F3N4O4S
Molecular Weight596.63 g/mol
Exact Mass596.17
IUPAC NameN-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2-c2ccccc2CNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H27F3N4O4S/c31-30(32,33)22-11-13-23(14-12-22)37-29(39)36-19-21-5-1-2-6-25(21)26-7-3-4-8-27(26)28(38)35-18-17-20-9-15-24(16-10-20)42(34,40)41/h1-16H,17-19H2,(H,35,38)(H2,34,40,41)(H2,36,37,39)
InChIKeyWXOGJUQTCJDTOF-UHFFFAOYSA-N
XLogP5.31
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-5-sulfamoyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 24672657
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
N-[4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108989678
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
N-[2-(4-sulfamoylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3640741
2-iodo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 26594284
1-phenyl-3-[3-(4-sulfamoylphenyl)propyl]urea
CID 110293756
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)urea
CID 27869210
4-(benzenesulfonamido)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 31147171
1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24650999
1-(2-sulfamoylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 60799942

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide?
The IUPAC name of N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide (CID 22978571) is N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide.
What is the SMILES notation for N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide?
The canonical SMILES for N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide is NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2-c2ccccc2CNC(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide?
The InChIKey is WXOGJUQTCJDTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4S/c31-30(32,33)22-11-13-23(14-12-22)37-29(39)36-19-21-5-1-2-6-25(21)26-7-3-4-8-27(26)28(38)35-18-17-20-9-15-24(16-10-20)42(34,40)41/h1-16H,17-19H2,(H,35,38)(H2,34,40,41)(H2,36,37,39).
What are the key properties of N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide?
N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide has a molecular weight of 596.63 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-sulfamoylphenyl)ethyl]-2-[2-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]benzamide is sourced from PubChem (CID 22978571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).